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Showing NP-Card for 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate (NP0336066)

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Record Information
Version2.0
Created at2024-09-11 04:34:52 UTC
Updated at2024-09-11 04:34:53 UTC
NP-MRD IDNP0336066
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate
Description Based on a literature review very few articles have been published on 1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)


  Mrv2104 05262307072D          

 32 35  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31  9  1  0  0  0  0
 31 18  1  0  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
Download

3D MOL for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

Download
3D SDF for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)

  Mrv2104 05262307072D          

 32 35  0  0  0  0            999 V2000
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -2.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -1.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2428   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -1.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 15  1  0  0  0  0
 20  7  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21  5  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 19  2  0  0  0  0
 29  6  1  0  0  0  0
 29 18  1  0  0  0  0
 30 10  1  0  0  0  0
 30 17  1  0  0  0  0
 31  9  1  0  0  0  0
 31 18  1  0  0  0  0
 32 16  1  0  0  0  0
 32 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336066

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2

> <INCHI_KEY>
UQUJYJFBLXCVJV-UHFFFAOYNA-N

> <FORMULA>
C19H25NO12

> <MOLECULAR_WEIGHT>
459.404

> <EXACT_MASS>
459.137675249

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63596766221522

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one

> <JCHEM_LOGP>
-2.27547266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.09379010303456

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.406576987013537

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810834223223797

> <JCHEM_POLAR_SURFACE_AREA>
198.83999999999997

> <JCHEM_REFRACTIVITY>
99.45549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)
Download
PDB for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.332  -1.653   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.259  -4.857   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.591   1.303   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.259  -3.317   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.592  -2.547   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.592  -1.007   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.259  -0.237   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.925  -1.007   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.126   1.597   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0      11.592  -5.627   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       4.187  -0.692   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      12.926  -3.317   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.591   4.383   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.926  -0.237   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       4.924   5.923   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      10.259   1.303   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -0.320   2.843   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       7.591  -0.237   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.924   1.303   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       8.925  -2.547   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    7                                                       
CONECT    4    2    8                                                       
CONECT    5    9   21                                                       
CONECT    6   10   29                                                       
CONECT    7    3    8   20                                                  
CONECT    8    4    7   22                                                  
CONECT    9    5   11   31                                                  
CONECT   10    6   12   30                                                  
CONECT   11    9   13   23                                                  
CONECT   12   10   14   24                                                  
CONECT   13   11   15   25                                                  
CONECT   14   12   16   26                                                  
CONECT   15   13   18   27                                                  
CONECT   16   14   17   32                                                  
CONECT   17   16   20   30                                                  
CONECT   18   15   29   31                                                  
CONECT   19   20   28   32                                                  
CONECT   20    7   17   19                                                  
CONECT   21    5                                                            
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28   19                                                            
CONECT   29    6   18                                                       
CONECT   30   10   17                                                       
CONECT   31    9   18                                                       
CONECT   32   16   19                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   70    0
END

Download
3D PDB for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)
Download
SMILES for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)
OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O
Download
INCHI for NP0336066 (1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamate)
InChI=1/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2
Download
View in JSmol
Synonyms
ValueSource
1-(2-Hydroxyphenylamino)-1-deoxy-b-D-gentiobioside 1,2-carbamateGenerator
1-(2-Hydroxyphenylamino)-1-deoxy-b-D-gentiobioside 1,2-carbamic acidGenerator
1-(2-Hydroxyphenylamino)-1-deoxy-beta-D-gentiobioside 1,2-carbamic acidGenerator
1-(2-Hydroxyphenylamino)-1-deoxy-β-D-gentiobioside 1,2-carbamateGenerator
1-(2-Hydroxyphenylamino)-1-deoxy-β-D-gentiobioside 1,2-carbamic acidGenerator
Chemical FormulaC19H25NO12
Average Mass459.4040 Da
Monoisotopic Mass459.13768 Da
IUPAC Name6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-hexahydro-2H-pyrano[2,3-d][1,3]oxazol-2-one
Traditional Name6,7-dihydroxy-3-(2-hydroxyphenyl)-5-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-tetrahydro-3aH-pyrano[2,3-d][1,3]oxazol-2-one
CAS Registry NumberNot Available
SMILES
OCC1OC(OCC2OC3C(OC(=O)N3C3=CC=CC=C3O)C(O)C2O)C(O)C(O)C1O
InChI Identifier
InChI=1/C19H25NO12/c21-5-9-11(23)13(25)15(27)18(31-9)29-6-10-12(24)14(26)16-17(30-10)20(19(28)32-16)7-3-1-2-4-8(7)22/h1-4,9-18,21-27H,5-6H2
InChI KeyUQUJYJFBLXCVJV-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.3ChemAxon
pKa (Strongest Acidic)8.41ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count7ChemAxon
Polar Surface Area198.84 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity99.46 m³·mol⁻¹ChemAxon
Polarizability42.64 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References